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From: Klaus S. <kl...@sp...> - 2010-05-14 08:38:21
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Hi Using your version I'm getting the following sizes of the basis system. dim = 1: order Mnm Lgr Hrm Hpr Lgn Chb Chb2 0 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 dim = 2: order Mnm Lgr Hrm Hpr Lgn Chb Chb2 0 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 2 6 6 6 6 6 6 6 3 10 10 10 10 10 10 10 4 15 15 15 15 15 15 15 I guess this is what you intended. The smaller basis sets should increase the run time efficiency of the algorithm. best regards Klaus |